Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3884

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3884

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3884 (TID: 20092), and it has 774 rows and 135 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

137 features

pXC50 (target)numeric556 unique values
0 missing
molecule_id (row identifier)nominal774 unique values
0 missing
GGI10numeric170 unique values
0 missing
N.numeric76 unique values
0 missing
DECCnumeric323 unique values
0 missing
ICRnumeric265 unique values
0 missing
HVcpxnumeric308 unique values
0 missing
IDEnumeric332 unique values
0 missing
Eta_Cnumeric755 unique values
0 missing
P_VSA_s_3numeric499 unique values
0 missing
AECCnumeric330 unique values
0 missing
ON0numeric125 unique values
0 missing
Eig03_EAnumeric268 unique values
0 missing
SM11_AEA.bo.numeric268 unique values
0 missing
C.027numeric4 unique values
0 missing
Eig01_AEA.ed.numeric127 unique values
0 missing
SpMax_AEA.ed.numeric127 unique values
0 missing
SAtotnumeric635 unique values
0 missing
nCsnumeric16 unique values
0 missing
Uindexnumeric442 unique values
0 missing
Eig02_EA.ed.numeric229 unique values
0 missing
SM11_AEA.dm.numeric229 unique values
0 missing
S1Knumeric474 unique values
0 missing
MATS3inumeric236 unique values
0 missing
X5vnumeric635 unique values
0 missing
Eta_Lnumeric656 unique values
0 missing
SaasCnumeric695 unique values
0 missing
GGI1numeric26 unique values
0 missing
piPC08numeric392 unique values
0 missing
nCrsnumeric12 unique values
0 missing
SPInumeric444 unique values
0 missing
Eig01_AEA.ri.numeric172 unique values
0 missing
SpMax_AEA.ri.numeric172 unique values
0 missing
Eig01_AEA.dm.numeric186 unique values
0 missing
SpDiam_AEA.dm.numeric186 unique values
0 missing
SpMax_AEA.dm.numeric186 unique values
0 missing
SpDiam_EA.ed.numeric178 unique values
0 missing
MSDnumeric407 unique values
0 missing
X4Avnumeric41 unique values
0 missing
Eig01_EAnumeric140 unique values
0 missing
SM09_AEA.bo.numeric140 unique values
0 missing
SpDiam_EAnumeric140 unique values
0 missing
SpMax_EAnumeric140 unique values
0 missing
SpMin2_Bh.m.numeric176 unique values
0 missing
Eig02_AEA.ed.numeric181 unique values
0 missing
Eig03_AEA.bo.numeric225 unique values
0 missing
X3Avnumeric60 unique values
0 missing
piPC10numeric401 unique values
0 missing
GATS3inumeric299 unique values
0 missing
piPC07numeric384 unique values
0 missing
nNnumeric7 unique values
0 missing
MATS7vnumeric271 unique values
0 missing
GGI9numeric229 unique values
0 missing
Eta_epsinumeric472 unique values
0 missing
SpMax1_Bh.m.numeric252 unique values
0 missing
Eig04_AEA.bo.numeric294 unique values
0 missing
VARnumeric168 unique values
0 missing
SM12_EA.bo.numeric367 unique values
0 missing
JGI6numeric17 unique values
0 missing
piPC06numeric391 unique values
0 missing
CSInumeric330 unique values
0 missing
SpMin2_Bh.e.numeric189 unique values
0 missing
Eig01_EA.ed.numeric175 unique values
0 missing
SM10_AEA.dm.numeric175 unique values
0 missing
SpMax_EA.ed.numeric175 unique values
0 missing
Xindexnumeric170 unique values
0 missing
piPC09numeric392 unique values
0 missing
Eig06_AEA.dm.numeric314 unique values
0 missing
Eig02_EA.bo.numeric233 unique values
0 missing
SM12_AEA.ri.numeric233 unique values
0 missing
GATS7vnumeric271 unique values
0 missing
nThiazolesnumeric3 unique values
0 missing
Eig07_AEA.bo.numeric277 unique values
0 missing
X5Avnumeric29 unique values
0 missing
SM14_EA.bo.numeric377 unique values
0 missing
X4vnumeric661 unique values
0 missing
SpMin2_Bh.v.numeric144 unique values
0 missing
Eig03_AEA.ri.numeric328 unique values
0 missing
SpMax1_Bh.v.numeric162 unique values
0 missing
Eig06_AEA.bo.numeric299 unique values
0 missing
GATS8vnumeric268 unique values
0 missing
S.107numeric3 unique values
0 missing
C.009numeric2 unique values
0 missing
nSnumeric3 unique values
0 missing
P_VSA_i_1numeric13 unique values
0 missing
MATS5mnumeric254 unique values
0 missing
Eig03_EA.ed.numeric286 unique values
0 missing
SM12_AEA.dm.numeric286 unique values
0 missing
SpMin2_Bh.p.numeric137 unique values
0 missing
Eig05_AEA.ri.numeric379 unique values
0 missing
VvdwMGnumeric513 unique values
0 missing
Vxnumeric513 unique values
0 missing
SM14_EA.ed.numeric313 unique values
0 missing
SpMax1_Bh.i.numeric171 unique values
0 missing
P_VSA_m_4numeric23 unique values
0 missing
SpMax2_Bh.m.numeric259 unique values
0 missing
ON1numeric173 unique values
0 missing
H.049numeric4 unique values
0 missing
Vindexnumeric134 unique values
0 missing
SpMax5_Bh.p.numeric319 unique values
0 missing
SM08_EA.bo.numeric370 unique values
0 missing
Eig01_AEA.bo.numeric185 unique values
0 missing
SpMax_AEA.bo.numeric185 unique values
0 missing
X0numeric197 unique values
0 missing
SM11_EA.bo.numeric384 unique values
0 missing
BLInumeric221 unique values
0 missing
CATS2D_06_ALnumeric20 unique values
0 missing
SM15_EA.ed.numeric295 unique values
0 missing
X1Avnumeric95 unique values
0 missing
Eig02_EAnumeric208 unique values
0 missing
SM10_AEA.bo.numeric208 unique values
0 missing
MATS8pnumeric263 unique values
0 missing
Svnumeric541 unique values
0 missing
SpMax6_Bh.v.numeric307 unique values
0 missing
P_VSA_MR_8numeric16 unique values
0 missing
LPRSnumeric448 unique values
0 missing
Xunumeric441 unique values
0 missing
Eig01_EA.bo.numeric194 unique values
0 missing
SM11_AEA.ri.numeric194 unique values
0 missing
SpDiam_EA.bo.numeric194 unique values
0 missing
SpMax_EA.bo.numeric194 unique values
0 missing
SpMin3_Bh.m.numeric223 unique values
0 missing
NaaSnumeric3 unique values
0 missing
SpMax8_Bh.s.numeric400 unique values
0 missing
Eig06_EA.bo.numeric307 unique values
0 missing
TIEnumeric761 unique values
0 missing
SpMin6_Bh.i.numeric316 unique values
0 missing
nHMnumeric5 unique values
0 missing
PHInumeric567 unique values
0 missing
Eig04_EAnumeric246 unique values
0 missing
SM12_AEA.bo.numeric246 unique values
0 missing
MATS7pnumeric267 unique values
0 missing
MWnumeric554 unique values
0 missing
SpDiam_AEA.ri.numeric227 unique values
0 missing
P_VSA_e_3numeric60 unique values
0 missing
SpMax7_Bh.p.numeric311 unique values
0 missing
UNIPnumeric144 unique values
0 missing

62 properties

774
Number of instances (rows) of the dataset.
137
Number of attributes (columns) of the dataset.
0
Number of distinct values of the target attribute (if it is nominal).
0
Number of missing values in the dataset.
0
Number of instances with at least one value missing.
136
Number of numeric attributes.
1
Number of nominal attributes.
9.3
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Percentage of instances belonging to the most frequent class.
Minimal entropy among attributes.
1.32
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-0.97
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.37
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-0.06
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
44.27
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
10.6
Third quartile of kurtosis among attributes of the numeric type.
832.44
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.27
Percentage of numeric attributes.
11.32
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-1.2
Minimum skewness among attributes of the numeric type.
0.73
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
2.89
Third quartile of skewness among attributes of the numeric type.
6.35
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.48
First quartile of kurtosis among attributes of the numeric type.
1.7
Third quartile of standard deviation of attributes of the numeric type.
472.67
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
2.1
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
5.97
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
30.31
Mean of means among attributes of the numeric type.
0.71
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.14
First quartile of standard deviation of attributes of the numeric type.
0.2
Average class difference between consecutive instances.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Second quartile (Median) of entropy among attributes.
Entropy of the target attribute values.
Average number of distinct values among the attributes of the nominal type.
3.37
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.18
Number of attributes divided by the number of instances.
1.6
Mean skewness among attributes of the numeric type.
4.15
Second quartile (Median) of means among attributes of the numeric type.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

12 tasks

2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
Define a new task